The conformational dynamics of proteins play important roles in their function and regulating ligand binding. T-Analyst is a Bioinformatics tool in Perl script for analyzing protein molecular dynamics trajectories. Instead of using Cartesian coordinate system for protein conformational analysis, T-Analyst adopts Internal Bond-Angle-Torsion (BAT) coordinate system in which internal torsion angle movements, such as side chain rotations, can be easily detected. The program computes entropy and rotameric states of dihedrals, clusters multiple conformations and detects dihedral rotations that contribute hinge-like motions. Currently, most docking software prefers proteins to be rigid to avoid intensive computational effort. Yet, a simple, fixed conformation can never be guaranteed as an adequate representation of the protein structure. T-Analyst can help cluster multiple protein conformations by torsion angles and focuses on showing changes in protein flexibility between different states, and selecting representative protein conformations for molecular docking studies.

T-Analyst: A program for efficient analysis of protein conformational changes by torsion angles

239th National Meeting (2010)

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